7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C38H53ClF3N7O3Si — CID 67776357

IUPAC7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)N(CC1CC(Cc2nc3cc(C(F)(F)F)c(Cl)cc3n2COCC[Si](C)(C)C)C1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C38H53ClF3N7O3Si/c1-22(2)47(19-25-15-31(34-33(25)51-37(3,4)52-34)48-9-8-26-35(43)44-20-45-36(26)48)18-24-12-23(13-24)14-32-46-29-16-27(38(40,41)42)28(39)17-30(29)49(32)21-50-10-11-53(5,6)7/h8-9,16-17,20,22-25,31,33-34H,10-15,18-19,21H2,1-7H3,(H2,43,44,45)/t23?,24?,25-,31-,33-,34+/m1/s1
InChIKeyFSNURHHTVKRQPD-CCIATDTFSA-N
MW776.42 g/mol
LogP8.41
Rot. Bonds13

About 7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67776357) has the molecular formula C38H53ClF3N7O3Si and a molecular weight of 776.42 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID67776357
Molecular FormulaC38H53ClF3N7O3Si
Molecular Weight776.42 g/mol
Exact Mass775.36
IUPAC Name7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)N(CC1CC(Cc2nc3cc(C(F)(F)F)c(Cl)cc3n2COCC[Si](C)(C)C)C1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C38H53ClF3N7O3Si/c1-22(2)47(19-25-15-31(34-33(25)51-37(3,4)52-34)48-9-8-26-35(43)44-20-45-36(26)48)18-24-12-23(13-24)14-32-46-29-16-27(38(40,41)42)28(39)17-30(29)49(32)21-50-10-11-53(5,6)7/h8-9,16-17,20,22-25,31,33-34H,10-15,18-19,21H2,1-7H3,(H2,43,44,45)/t23?,24?,25-,31-,33-,34+/m1/s1
InChIKeyFSNURHHTVKRQPD-CCIATDTFSA-N
XLogP8.41
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.42
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67776357) is 7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)N(CC1CC(Cc2nc3cc(C(F)(F)F)c(Cl)cc3n2COCC[Si](C)(C)C)C1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FSNURHHTVKRQPD-CCIATDTFSA-N. The full InChI is InChI=1S/C38H53ClF3N7O3Si/c1-22(2)47(19-25-15-31(34-33(25)51-37(3,4)52-34)48-9-8-26-35(43)44-20-45-36(26)48)18-24-12-23(13-24)14-32-46-29-16-27(38(40,41)42)28(39)17-30(29)49(32)21-50-10-11-53(5,6)7/h8-9,16-17,20,22-25,31,33-34H,10-15,18-19,21H2,1-7H3,(H2,43,44,45)/t23?,24?,25-,31-,33-,34+/m1/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 776.42 g/mol, XLogP of 8.41, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6R,6aR)-6-[[[3-[[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67776357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).